REMARK Name = BDB026988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.212 -0.681 -0.416 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -0.856 -1.615 -1.144 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 4.025 0.400 0.328 0.00 0.00 -0.013 A ATOM 4 C LIG 1 3.171 1.375 0.868 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.785 1.200 0.730 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.219 0.100 0.086 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -0.212 0.247 0.138 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -0.450 1.440 0.797 0.00 0.00 +0.095 A ATOM 9 C LIG 1 2.091 -0.873 -0.446 0.00 0.00 +0.011 A ATOM 10 N LIG 1 0.750 1.995 1.155 0.00 0.00 -0.360 N ATOM 11 H LIG 1 0.863 2.866 1.656 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 3.478 -0.712 -0.321 0.00 0.00 +0.009 A BRANCH 3 16 ATOM 13 N LIG 1 7.623 0.463 0.047 0.00 0.00 -0.269 N ATOM 14 N LIG 1 7.552 1.138 1.209 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 6.240 1.193 1.456 0.00 0.00 +0.142 A ATOM 16 C LIG 1 5.465 0.556 0.459 0.00 0.00 +0.020 A ATOM 17 C LIG 1 6.403 0.097 -0.444 0.00 0.00 +0.117 A BRANCH 13 18 ATOM 18 C LIG 1 8.914 0.207 -0.554 0.00 0.00 +0.171 C BRANCH 18 19 ATOM 19 C LIG 1 9.659 -0.912 0.162 0.00 0.00 +0.182 C BRANCH 19 21 ATOM 20 C LIG 1 11.952 -0.388 -0.182 0.00 0.00 +0.194 C ATOM 21 O LIG 1 10.873 -1.250 -0.518 0.00 0.00 -0.381 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 3 16 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C LIG 1 -2.729 -0.506 -0.126 0.00 0.00 +0.156 C BRANCH 22 23 ATOM 23 C LIG 1 -3.049 -0.690 1.354 0.00 0.00 -0.023 A ATOM 24 C LIG 1 -3.533 0.348 2.166 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -3.808 0.131 3.519 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.601 -1.125 4.081 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.120 -2.167 3.293 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.847 -1.952 1.941 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 -3.241 0.758 -0.731 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 -2.558 1.070 -1.426 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.515 0.573 -1.447 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 -5.722 0.255 -0.553 0.00 0.00 +0.050 C BRANCH 32 33 ATOM 33 C LIG 1 -6.999 0.170 -1.357 0.00 0.00 -0.046 A ATOM 34 C LIG 1 -7.401 -1.048 -1.922 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -8.573 -1.124 -2.680 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -9.351 0.019 -2.884 0.00 0.00 +0.052 A ATOM 37 C LIG 1 -8.952 1.238 -2.327 0.00 0.00 +0.019 A ATOM 38 C LIG 1 -7.781 1.313 -1.570 0.00 0.00 +0.005 A BRANCH 36 39 ATOM 39 C LIG 1 -10.553 -0.058 -3.661 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -11.526 -0.119 -4.292 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 12